AG0039I7

273404-37-8 | (2S)-1-[(2S)-2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

AG0039I7

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CAS Number	273404-37-8
Catalog Number	AG0039I7(AGN-PC-0R36O1)
Chemical Name	(2S)-1-[(2S)-2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
IUPAC Name	(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
InChI	InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1
InChI Key	SJDDOCKBXFJEJB-MOKWFATOSA-N
MDL Number	MFCD11100350
Molecular Formula	C24H33ClN4O6
Molecular Weight	508.9950
SMILES	NC1=C(C=C(C(=O)N[C@@H](C(C)(C)C)C(=O)N2[C@H](C(=O)N[C@@H]3[C@@H](OC(C3)=O)OCC)CCC2)C=C1)Cl
UNII	00OLE78529
Synonyms	1-(2-((1-(4-amino-3-chlorophenyl)methanoyl)amino)-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid, VX 765, VX-765, VX765 cpd, VX-765, 273404-37-8, BELNACASAN, Belnacasan (VX-765), VX765, UNII-00OLE78529, Belnacasan (USAN), Belnacasan [USAN], Belnacasan(VX-765), (S)-1-((S)-2-(4-amino-3-chlorobenzamido)-3,3-dimethylbutanoyl)-N-((2R,3S)-2-ethoxy-5-oxotetrahydrofuran-3-yl)pyrrolidine-2-carboxamide, 851091-96-8, 00OLE78529, N-(4-Amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-L-prolinamide, VX 765, (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide, (2S)-1-[(2S)-2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide, Belnacasan [USAN:INN], AK174935, Belnacasan (VX765), vx-765 (Belnacasan), QCR-2, C24H33ClN4O6, GTPL9035, SCHEMBL3393597, CHEMBL2107819, AOB87376, ZINC3963010, MFCD11100350, s2228, AKOS024464751, SB19181, NCGC00183682-10, (s)-1-((s)-2-{[1-(4-amino-3-chloro-phenyl)-methanoyl]-amino}-3,3-dimethyl-butanoyl)-pyrrolidine-2-carboxylic acid ((2r,3s)-2-ethoxy-5-oxo-tetrahydro-furan-3-yl)-amide, 1-((2S)-2-((4-Amino-3-chlorobenzoyl)amino)-3,3-dimethylbutanoyl)-N-((2R,3S)-2- ethoxy-5-oxo-tetrahydrofuran-3-yl)-l-prolinamide, 1-(2-((1-(4-Amino-3-chlorophenyl)methanoyl)amino)-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid, 4CA-1340, AS-35159, L-Prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methyl-l-valyl-N-((2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl)-, BCP0726000319, AB0035843, FT-0774330, Y0257, D10416, Z-3198, J-523035, VX-765|||(2S)-1-[(2S)-2-[(4-Amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide, VX765 cpd, D0HK3N, ARRY-520 HCl, cc-448, VRT-43198, ACN-039814, VRT-043198, VX-765), CID 9892498, CID11398092, Second generation ICE inhibitors, Vertex, A8238, A10984, C520022,

Complexity	818
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	508.209g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	509g/mol
Monoisotopic Mass	508.209g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	140A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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